Cas no 104199-19-1 (1-Naphthaleneaceticacid, 1,4,4a,5,8,8a-hexahydro-8-hydroxy-7-methoxy-8a-(methoxymethyl)-5-oxo-, (1a,4aa,8b,8ab)- (9CI))
104199-19-1 structure
Product Name:1-Naphthaleneaceticacid, 1,4,4a,5,8,8a-hexahydro-8-hydroxy-7-methoxy-8a-(methoxymethyl)-5-oxo-, (1a,4aa,8b,8ab)- (9CI)
CAS No:104199-19-1
MF:C15H20O6
MW:296.315705299377
CID:215735
PubChem ID:190780
Update Time:2025-04-19
1-Naphthaleneaceticacid, 1,4,4a,5,8,8a-hexahydro-8-hydroxy-7-methoxy-8a-(methoxymethyl)-5-oxo-, (1a,4aa,8b,8ab)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 1-Naphthaleneaceticacid, 1,4,4a,5,8,8a-hexahydro-8-hydroxy-7-methoxy-8a-(methoxymethyl)-5-oxo-, (1a,4aa,8b,8ab)- (9CI)
- [8-Hydroxy-7-methoxy-8a-(methoxymethyl)-5-oxo-1,4,4a,5,8,8a-hexahydronaphthalen-1-yl]acetic acid
- 1-Naphthaleneacetic acid, 1,4,4a,5,8,8a-hexahydro-8-hydroxy-7-methoxy-8a-(methoxymethyl)-5-oxo-, (1alpha,4aalpha,8beta,8abeta)-
- DTXSID80908853
- 104199-19-1
-
- Inchi： 1S/C15H20O6/c1-20-8-15-9(6-13(17)18)4-3-5-10(15)11(16)7-12(21-2)14(15)19/h3-4,7,9-10,14,19H,5-6,8H2,1-2H3,(H,17,18)/t9-,10-,14+,15+/m0/s1
- InChI Key： CEIPLNGGOXMZKG-NBLIUIFLSA-N
- SMILES： O[C@@H]1C(=CC([C@@H]2CC=C[C@@H](CC(=O)O)[C@]21COC)=O)OC
Computed Properties
- Exact Mass: 296.126
- Monoisotopic Mass: 296.126
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 21
- Rotatable Bond Count: 5
- Complexity: 494
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 4
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 93.1A^2
- XLogP3: -0.4
Experimental Properties
- Density: 1.29
- Boiling Point: 515.3°Cat760mmHg
- Flash Point: 191.9°C
- Refractive Index: 1.558
1-Naphthaleneaceticacid, 1,4,4a,5,8,8a-hexahydro-8-hydroxy-7-methoxy-8a-(methoxymethyl)-5-oxo-, (1a,4aa,8b,8ab)- (9CI) Related Literature
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Gerald J. Meyer,Leif Hammarstr?m Chem. Sci., 2020,11, 3460-3473
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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